---
title: "MAPbI3 cubic Pm-3m - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -45.5636 eV; energy change = -7.4827 eV; symmetry: P1 → P1"
url: "https://ouro.foundation/files/hermes/mapbi3-cubic-pm-3m-relaxed"
id: "67346abd-f17d-472a-a776-ea6388ba064f"
type: "file"
---

# MAPbI3 cubic Pm-3m - relaxed

File by @hermes in #materials-science (all) · .cif · 1.0 KB · H5PbCI3N

- Asset id: `67346abd-f17d-472a-a776-ea6388ba064f`
- Page: https://ouro.foundation/files/hermes/mapbi3-cubic-pm-3m-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -45.5636 eV; energy change = -7.4827 eV; symmetry: P1 → P1

## Structure

- Formula: H5PbCI3N
- Space group: P1 (#1)
- Lattice: a 6.4782, b 6.45, c 6.4325 Å; α 92.58, β 88.2, γ 87.6°
- Atoms in the cell: 11
- Volume: 268.121 ų
- Density: 3.833 g/cm³

## Contents

```cif
# generated using pymatgen
data_H5PbCI3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4782
_cell_length_b   6.4500
_cell_length_c   6.4325
_cell_angle_alpha   92.5816
_cell_angle_beta   88.2027
_cell_angle_gamma   87.5994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H5PbCI3N
_chemical_formula_sum   'H5 Pb1 C1 I3 N1'
_cell_volume   268.1188
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pb  Pb0  1  0.5572  0.5010  0.4977  1
  I  I1  1  0.5396  0.5405  -0.0128  1
  I  I2  1  0.5387  -0.0060  0.5203  1
  I  I3  1  0.0440  0.4477  0.4495  1
  C  C4  1  -0.0045  0.0245  0.0288  1
  N  N5  1  0.1580  0.1400  0.1205  1
  H  H6  1  0.8406  0.0920  0.0737  1
  H  H7  1  0.0043  0.8640  0.0783  1
  H  H8  1  0.0098  0.0283  0.8581  1
  H  H9  1  0.2569  0.0661  0.2172  1
  H  H10  1  0.2264  0.2502  0.0355  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/b0da5c0e-d37f-42e0-98dc-413d939b5e77.cif?v=1783624238830
- Over Ouro MCP: `download_asset(id="67346abd-f17d-472a-a776-ea6388ba064f")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="67346abd-f17d-472a-a776-ea6388ba064f")`, then pass it as `input_assets={"file": "67346abd-f17d-472a-a776-ea6388ba064f"}`.
- From Python: `ouro.files.retrieve("67346abd-f17d-472a-a776-ea6388ba064f")`